tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate

C21H30ClF2N3O4 — CID 88921797

IUPACtert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate
SMILESCN(C)CCO[C@H]1[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C21H30ClF2N3O4/c1-21(2,3)31-20(29)26-13-16(23)18(30-10-9-25(4)5)17(26)19(28)27(24)12-14-7-6-8-15(22)11-14/h6-8,11,16-18H,9-10,12-13H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyIFCVLSJWTXYEGV-OKZBNKHCSA-N
MW461.94 g/mol
LogP3.46
Rot. Bonds7

About tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 88921797) has the molecular formula C21H30ClF2N3O4 and a molecular weight of 461.94 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate
PubChem CID88921797
Molecular FormulaC21H30ClF2N3O4
Molecular Weight461.94 g/mol
Exact Mass461.19
IUPAC Nametert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate
SMILESCN(C)CCO[C@H]1[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C21H30ClF2N3O4/c1-21(2,3)31-20(29)26-13-16(23)18(30-10-9-25(4)5)17(26)19(28)27(24)12-14-7-6-8-15(22)11-14/h6-8,11,16-18H,9-10,12-13H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyIFCVLSJWTXYEGV-OKZBNKHCSA-N
XLogP3.46
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate
CID 88922109
tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 88921967
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 88922009
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 88921899
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate (CID 88921797) is tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate is CN(C)CCO[C@H]1[C@@H](C(=O)N(F)Cc2cccc(Cl)c2)N(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is IFCVLSJWTXYEGV-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H30ClF2N3O4/c1-21(2,3)31-20(29)26-13-16(23)18(30-10-9-25(4)5)17(26)19(28)27(24)12-14-7-6-8-15(22)11-14/h6-8,11,16-18H,9-10,12-13H2,1-5H3/t16-,17-,18+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 461.94 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 88921797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).